Materials Data on BH2N by Materials Project

Abstract

BNH2 is beta-prime cadmium gold-derived structured and crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of four borazine molecules. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one H atom. Both B–N bond lengths are 1.43 Å. The B–H bond length is 1.20 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N3- and one H atom. Both B–N bond lengths are 1.43 Å. The B–H bond length is 1.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two B3+ and one H atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two equivalent B3+ and one H atom. The N–H bond length is 1.02 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B3+ atom. In the second H site, H is bonded in a single-bond geometry to one N3- atom. In the third H site, H is bonded in a single-bond geometry to one B3+ atom. In the fourth H site, H is bonded in a single-bond geometry to one N3- atom.